LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate

Systematic Name

methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate

Synonyms

LM ID

LMFA01040051

Formula

C₁₉H₃₂O₈

Exact Mass

Calculate m/z

388.20972

Sum Composition

FA 19:3;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

WBDZRMWZSZDXFJ-YCRREMRBSA-N

InChi (Click to copy)

InChI=1S/C19H32O8/c1-3-9-14-12-16(25-24-14)18-13-17(26-27-18)15(23-21)10-7-5-4-6-8-11-19(20)22-2/h3,9,14-18,21H,4-8,10-13H2,1-2H3/b9-3+

SMILES (Click to copy)

C1(C2OOC(C2)C(OO)CCCCCCCC(=O)OC)OOC(/C=C/C)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

Chemistry of free radical and singlet oxidation of lipids.,
Prog Lipid Res, 1984

Pubmed ID: 6100997

Other Databases

CHEBI ID

141529

LIPIDBANK ID

DFA8067

PubChem CID

5282886

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 2

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 377.58

Topological Polar Surface Area 100.96

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 8

logP 5.11

Molar Refractivity 97.80

Admin

Created at

Updated at

6th Jun 2022